# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.089999943971635*${_u_distance}
variable latticeconst_converted equal 4.089999943971635*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08999994397163
Lattice spacing in x,y,z = 4.09 4.09 4.09
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.9 40.9 40.9)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000464916 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ag__MO_681640899874_000
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68417.9261882555    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9261882555/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9261882555/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9261882555/(1*1*${_u_distance})
variable      V0_metal equal 68417.9261882555/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68417.9261882555*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68417.9261882555 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.55
  ghost atom cutoff = 7.55
  binsize = 3.775, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11238.129   -11238.129       -11400       -11400       313.15       313.15    68417.926    68417.926    2527.0326    2527.0326 
    1000   -11055.012   -11055.012   -11220.942   -11220.942    321.00255    321.00255    69795.479    69795.479   -411.46919   -411.46919 
Loop time of 17.2221 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.017 ns/day, 4.784 hours/ns, 58.065 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.546     | 16.546     | 16.546     |   0.0 | 96.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079767   | 0.079767   | 0.079767   |   0.0 |  0.46
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.47594    | 0.47594    | 0.47594    |   0.0 |  2.76
Other   |            | 0.1199     |            |       |  0.70

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11055.012   -11055.012   -11220.942   -11220.942    321.00255    321.00255    69795.479    69795.479   -411.46919   -411.46919 
    2000   -11076.627   -11076.627   -11236.795   -11236.795    309.85686    309.85686    69550.817    69550.817    1464.7307    1464.7307 
Loop time of 22.4094 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.856 ns/day, 6.225 hours/ns, 44.624 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.936     | 21.936     | 21.936     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13792    | 0.13792    | 0.13792    |   0.0 |  0.62
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.31556    | 0.31556    | 0.31556    |   0.0 |  1.41
Other   |            | 0.01964    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  367042 ave 367042 max 367042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367042
Ave neighs/atom = 91.7605
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11076.627   -11076.627   -11236.795   -11236.795    309.85686    309.85686    69550.817    69550.817    1464.7307    1464.7307 
    3000   -11065.248   -11065.248   -11227.481   -11227.481    313.85093    313.85093    69813.287    69813.287   -1328.3653   -1328.3653 
Loop time of 22.285 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.877 ns/day, 6.190 hours/ns, 44.873 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.437     | 21.437     | 21.437     |   0.0 | 96.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17799    | 0.17799    | 0.17799    |   0.0 |  0.80
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.63013    | 0.63013    | 0.63013    |   0.0 |  2.83
Other   |            | 0.0398     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  367374 ave 367374 max 367374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367374
Ave neighs/atom = 91.8435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11065.248   -11065.248   -11227.481   -11227.481    313.85093    313.85093    69813.287    69813.287   -1328.3653   -1328.3653 
    4000   -11072.489   -11072.489   -11234.758   -11234.758    313.92026    313.92026    69696.434    69696.434   -331.87802   -331.87802 
Loop time of 21.2584 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.064 ns/day, 5.905 hours/ns, 47.040 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.645     | 20.645     | 20.645     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11847    | 0.11847    | 0.11847    |   0.0 |  0.56
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.43462    | 0.43462    | 0.43462    |   0.0 |  2.04
Other   |            | 0.06026    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  365662 ave 365662 max 365662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 365662
Ave neighs/atom = 91.4155
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11072.489   -11072.489   -11234.758   -11234.758    313.92026    313.92026    69696.434    69696.434   -331.87802   -331.87802 
    5000   -11066.337   -11066.337   -11231.751   -11231.751    320.00431    320.00431     69647.01     69647.01    720.94878    720.94878 
Loop time of 22.2119 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.890 ns/day, 6.170 hours/ns, 45.021 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.739     | 21.739     | 21.739     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058678   | 0.058678   | 0.058678   |   0.0 |  0.26
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.35605    | 0.35605    | 0.35605    |   0.0 |  1.60
Other   |            | 0.0577     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  365872 ave 365872 max 365872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 365872
Ave neighs/atom = 91.468
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 316.2227375767, Press = 465.360701559311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11066.337   -11066.337   -11231.751   -11231.751    320.00431    320.00431     69647.01     69647.01    720.94878    720.94878 
    6000   -11071.453   -11071.453   -11232.738   -11232.738    312.01586    312.01586    69696.319    69696.319   -209.49215   -209.49215 
Loop time of 20.8297 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.148 ns/day, 5.786 hours/ns, 48.008 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.298     | 20.298     | 20.298     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16837    | 0.16837    | 0.16837    |   0.0 |  0.81
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30279    | 0.30279    | 0.30279    |   0.0 |  1.45
Other   |            | 0.06001    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  366634 ave 366634 max 366634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366634
Ave neighs/atom = 91.6585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.781382089909, Press = 28.9091671334735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11071.453   -11071.453   -11232.738   -11232.738    312.01586    312.01586    69696.319    69696.319   -209.49215   -209.49215 
    7000   -11068.413   -11068.413    -11229.76    -11229.76    312.13665    312.13665    69677.773    69677.773    365.83893    365.83893 
Loop time of 21.0714 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.100 ns/day, 5.853 hours/ns, 47.458 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.514     | 20.514     | 20.514     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10257    | 0.10257    | 0.10257    |   0.0 |  0.49
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39439    | 0.39439    | 0.39439    |   0.0 |  1.87
Other   |            | 0.06027    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  366120 ave 366120 max 366120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366120
Ave neighs/atom = 91.53
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.230518578039, Press = -1.46329362165929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11068.413   -11068.413    -11229.76    -11229.76    312.13665    312.13665    69677.773    69677.773    365.83893    365.83893 
    8000   -11071.601   -11071.601   -11231.553   -11231.553    309.43739    309.43739    69735.025    69735.025   -611.62161   -611.62161 
Loop time of 20.3946 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.236 ns/day, 5.665 hours/ns, 49.033 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.886     | 19.886     | 19.886     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083794   | 0.083794   | 0.083794   |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34451    | 0.34451    | 0.34451    |   0.0 |  1.69
Other   |            | 0.0801     |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  366866 ave 366866 max 366866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366866
Ave neighs/atom = 91.7165
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.403801535093, Press = 5.37000644042887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11071.601   -11071.601   -11231.553   -11231.553    309.43739    309.43739    69735.025    69735.025   -611.62161   -611.62161 
    9000   -11072.607   -11072.607   -11232.601   -11232.601    309.51951    309.51951    69696.206    69696.206   -247.26882   -247.26882 
Loop time of 22.4572 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.847 ns/day, 6.238 hours/ns, 44.529 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.853     | 21.853     | 21.853     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12869    | 0.12869    | 0.12869    |   0.0 |  0.57
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41504    | 0.41504    | 0.41504    |   0.0 |  1.85
Other   |            | 0.06024    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  365774 ave 365774 max 365774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 365774
Ave neighs/atom = 91.4435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.310426157246, Press = -1.18005080783271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11072.607   -11072.607   -11232.601   -11232.601    309.51951    309.51951    69696.206    69696.206   -247.26882   -247.26882 
   10000   -11068.189   -11068.189   -11232.444   -11232.444     317.7623     317.7623    69580.528    69580.528    1567.1859    1567.1859 
Loop time of 22.6076 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.822 ns/day, 6.280 hours/ns, 44.233 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.801     | 21.801     | 21.801     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09382    | 0.09382    | 0.09382    |   0.0 |  0.41
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.55279    | 0.55279    | 0.55279    |   0.0 |  2.45
Other   |            | 0.1603     |            |       |  0.71

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  366210 ave 366210 max 366210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366210
Ave neighs/atom = 91.5525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.69214089712, Press = 7.39922593230419
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11068.189   -11068.189   -11232.444   -11232.444     317.7623     317.7623    69580.528    69580.528    1567.1859    1567.1859 
   11000    -11065.37    -11065.37   -11227.324   -11227.324    313.31131    313.31131    69804.105    69804.105   -1181.9836   -1181.9836 
Loop time of 22.5705 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.828 ns/day, 6.270 hours/ns, 44.306 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.986     | 21.986     | 21.986     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13336    | 0.13336    | 0.13336    |   0.0 |  0.59
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39103    | 0.39103    | 0.39103    |   0.0 |  1.73
Other   |            | 0.05997    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  367020 ave 367020 max 367020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367020
Ave neighs/atom = 91.755
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.588662801716, Press = 2.02570554316012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -11065.37    -11065.37   -11227.324   -11227.324    313.31131    313.31131    69804.105    69804.105   -1181.9836   -1181.9836 
   12000   -11067.833   -11067.833   -11229.566   -11229.566    312.88367    312.88367    69674.101    69674.101    487.04394    487.04394 
Loop time of 22.1484 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.901 ns/day, 6.152 hours/ns, 45.150 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.568     | 21.568     | 21.568     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098013   | 0.098013   | 0.098013   |   0.0 |  0.44
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44189    | 0.44189    | 0.44189    |   0.0 |  2.00
Other   |            | 0.04004    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  365396 ave 365396 max 365396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 365396
Ave neighs/atom = 91.349
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.563633571172, Press = -1.0480310131383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11067.833   -11067.833   -11229.566   -11229.566    312.88367    312.88367    69674.101    69674.101    487.04394    487.04394 
   13000   -11073.664   -11073.664   -11233.962   -11233.962    310.10619    310.10619    69750.168    69750.168   -1027.5261   -1027.5261 
Loop time of 21.8907 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.947 ns/day, 6.081 hours/ns, 45.682 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.261     | 21.261     | 21.261     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13828    | 0.13828    | 0.13828    |   0.0 |  0.63
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37126    | 0.37126    | 0.37126    |   0.0 |  1.70
Other   |            | 0.12       |            |       |  0.55

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  367148 ave 367148 max 367148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367148
Ave neighs/atom = 91.787
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.295334158574, Press = 3.37772976079325
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11073.664   -11073.664   -11233.962   -11233.962    310.10619    310.10619    69750.168    69750.168   -1027.5261   -1027.5261 
   14000   -11065.507   -11065.507    -11230.34    -11230.34    318.88037    318.88037    69693.679    69693.679    173.87598    173.87598 
Loop time of 21.904 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.944 ns/day, 6.084 hours/ns, 45.654 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.287     | 21.287     | 21.287     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057586   | 0.057586   | 0.057586   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.50012    | 0.50012    | 0.50012    |   0.0 |  2.28
Other   |            | 0.0597     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  364946 ave 364946 max 364946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364946
Ave neighs/atom = 91.2365
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.409838910906, Press = -1.81620504254258
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11065.507   -11065.507    -11230.34    -11230.34    318.88037    318.88037    69693.679    69693.679    173.87598    173.87598 
   15000   -11071.767   -11071.767   -11233.281   -11233.281    312.45901    312.45901    69720.787    69720.787   -560.16211   -560.16211 
Loop time of 22.6358 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.817 ns/day, 6.288 hours/ns, 44.178 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.097     | 22.097     | 22.097     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07811    | 0.07811    | 0.07811    |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38085    | 0.38085    | 0.38085    |   0.0 |  1.68
Other   |            | 0.07998    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  365976 ave 365976 max 365976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 365976
Ave neighs/atom = 91.494
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.446567091681, Press = 2.57678131636121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11071.767   -11071.767   -11233.281   -11233.281    312.45901    312.45901    69720.787    69720.787   -560.16211   -560.16211 
   16000   -11065.414   -11065.414   -11228.723   -11228.723    315.93303    315.93303    69656.932    69656.932    811.84203    811.84203 
Loop time of 22.5082 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.839 ns/day, 6.252 hours/ns, 44.428 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.006     | 22.006     | 22.006     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038654   | 0.038654   | 0.038654   |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4235     | 0.4235     | 0.4235     |   0.0 |  1.88
Other   |            | 0.04033    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  365326 ave 365326 max 365326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 365326
Ave neighs/atom = 91.3315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.48543999082, Press = 0.821650730781331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11065.414   -11065.414   -11228.723   -11228.723    315.93303    315.93303    69656.932    69656.932    811.84203    811.84203 
   17000   -11070.782   -11070.782    -11232.52    -11232.52    312.89229    312.89229    69725.694    69725.694   -581.92998   -581.92998 
Loop time of 22.8494 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.781 ns/day, 6.347 hours/ns, 43.765 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.166     | 22.166     | 22.166     |   0.0 | 97.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078081   | 0.078081   | 0.078081   |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.56469    | 0.56469    | 0.56469    |   0.0 |  2.47
Other   |            | 0.04031    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  366970 ave 366970 max 366970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366970
Ave neighs/atom = 91.7425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.58371955255, Press = 0.772690472455027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11070.782   -11070.782    -11232.52    -11232.52    312.89229    312.89229    69725.694    69725.694   -581.92998   -581.92998 
   18000   -11065.122   -11065.122   -11227.761   -11227.761    314.63587    314.63587    69647.942    69647.942    1011.1849    1011.1849 
Loop time of 20.7891 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.156 ns/day, 5.775 hours/ns, 48.102 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.079     | 20.079     | 20.079     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057599   | 0.057599   | 0.057599   |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.55202    | 0.55202    | 0.55202    |   0.0 |  2.66
Other   |            | 0.1002     |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  365780 ave 365780 max 365780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 365780
Ave neighs/atom = 91.445
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.5603562261, Press = 1.63100667253091
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11065.122   -11065.122   -11227.761   -11227.761    314.63587    314.63587    69647.942    69647.942    1011.1849    1011.1849 
   19000   -11065.955   -11065.955   -11230.992   -11230.992    319.27443    319.27443    69698.674    69698.674     7.545151     7.545151 
Loop time of 20.5726 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.200 ns/day, 5.715 hours/ns, 48.608 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.88      | 19.88      | 19.88      |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11776    | 0.11776    | 0.11776    |   0.0 |  0.57
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.5141     | 0.5141     | 0.5141     |   0.0 |  2.50
Other   |            | 0.06023    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  367278 ave 367278 max 367278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367278
Ave neighs/atom = 91.8195
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.681550472262, Press = 0.773501040764704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11065.955   -11065.955   -11230.992   -11230.992    319.27443    319.27443    69698.674    69698.674     7.545151     7.545151 
   20000   -11072.059   -11072.059   -11234.716   -11234.716    314.67175    314.67175    69661.758    69661.758    90.630301    90.630301 
Loop time of 21.2746 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.061 ns/day, 5.910 hours/ns, 47.004 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.707     | 20.707     | 20.707     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097593   | 0.097593   | 0.097593   |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44967    | 0.44967    | 0.44967    |   0.0 |  2.11
Other   |            | 0.01991    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  366448 ave 366448 max 366448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366448
Ave neighs/atom = 91.612
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.653443358499, Press = 1.22424145305335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11072.059   -11072.059   -11234.716   -11234.716    314.67175    314.67175    69661.758    69661.758    90.630301    90.630301 
   21000   -11069.283   -11069.283   -11230.079   -11230.079    311.07171    311.07171    69707.887    69707.887   -137.17097   -137.17097 
Loop time of 21.7931 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.965 ns/day, 6.054 hours/ns, 45.886 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.264     | 21.264     | 21.264     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098127   | 0.098127   | 0.098127   |   0.0 |  0.45
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.39109    | 0.39109    | 0.39109    |   0.0 |  1.79
Other   |            | 0.04003    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  366152 ave 366152 max 366152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366152
Ave neighs/atom = 91.538
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.529775468351, Press = -0.96011108019417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11069.283   -11069.283   -11230.079   -11230.079    311.07171    311.07171    69707.887    69707.887   -137.17097   -137.17097 
   22000   -11073.323   -11073.323   -11234.856   -11234.856    312.49575    312.49575    69650.382    69650.382    277.30497    277.30497 
Loop time of 21.7534 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.972 ns/day, 6.043 hours/ns, 45.970 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.133     | 21.133     | 21.133     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077886   | 0.077886   | 0.077886   |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.50274    | 0.50274    | 0.50274    |   0.0 |  2.31
Other   |            | 0.03998    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  366300 ave 366300 max 366300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366300
Ave neighs/atom = 91.575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.471689402107, Press = 3.40456798401813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11073.323   -11073.323   -11234.856   -11234.856    312.49575    312.49575    69650.382    69650.382    277.30497    277.30497 
   23000   -11067.274   -11067.274   -11230.287   -11230.287     315.3596     315.3596    69722.359    69722.359   -266.78744   -266.78744 
Loop time of 21.9198 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.942 ns/day, 6.089 hours/ns, 45.621 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.366     | 21.366     | 21.366     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11837    | 0.11837    | 0.11837    |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41543    | 0.41543    | 0.41543    |   0.0 |  1.90
Other   |            | 0.01997    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  366160 ave 366160 max 366160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366160
Ave neighs/atom = 91.54
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
69693.4186167883

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0